(2S,4R)-4-amino-N-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 372603
• 分子式: C13H20N4O3S
• 平均质量: 312.3879
• 单一同位素质量: 312.12561152
• SMILES: c1(C(=O)N2[C@H](C(=O)NCC)C[C@H](C2)N)c(nc(s1)OC)C
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@H](CN1C(=O)c1sc(nc1C)OC)N
• InChI: InChI=1S/C13H20N4O3S/c1-4-15-11(18)9-5-8(14)6-17(9)12(19)10-7(2)16-13(20-3)21-10/h8-9H,4-6,14H2,1-3H3,(H,15,18)/t8-,9+/m1/s1
• InChIKey: AVRGIPMFCIATKI-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-N-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-N-ethyl-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-N-ethyl-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.639656
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6045196
• LogD (pH = 7.4): -2.4024456
• Log P: -0.6648816
• 摩尔折射率: 78.2641 cm^3
• 极化性: 30.265724 Å^3
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.76
• LOG S: -1.28
• 极化表面积: 97.55 Å^2
• 可自由旋转的化学键: 4